## WEST Data Collections / GW-SOC81

This is a benchmark of G0W0 on 81 molecules, introduced in Ref. [01] for testing the implementation of G0W0 calculations including spin-orbit coupling (SOC). Each molecule has at least one heavy element ($Z\geq 29$). For each molecule, the Vertical Ionization Potential (VIP) is computed with the WEST code, using fully-relativistic (FR) and scalar-relativistic (SR) pseudopotentials. Experimental results of VIPs are also reported.

## Vertical Ionization Potentials (VIPs)

The Mean Absolute Error (MAE) with respect to experiment of theory $a$ is computed as $MAE_{a}=\frac{1}{N}\sum_{i=1}^N \left| VIP^a_i-VIP^{exp}_i\right|$. Computed values for WEST are taken from Ref. [01]. Experimental values are taken from Ref. [02]. The Vertical Ionization Potential (VIP) is computed from the quasiparticle energy of the Highest Occupied Molecular Orbital (HOMO).

The Standard Deviation of the Errors (SE) with respect to experiment of theory $a$ is computed as $SE_{a}=\sqrt{\frac{1}{N-1}\sum_{i=1}^N \left[ VIP^a_i-\frac{1}{N}\sum_{j=1}^N \left(VIP^a_j - VIP^{exp}_j \right) \right]^2}$. Computed values for WEST are taken from Ref. [01]. Experimental values are taken from Ref. [02]. The Vertical Ionization Potential (VIP) is computed from the quasiparticle energy of the Highest Occupied Molecular Orbital (HOMO).

## All Molecules in List View

### References

• [01] P. Scherpelz, M. Govoni, I. Hamada, and G. Galli, Implementation and Validation of Fully-Relativistic GW Calculations: Spin-Orbit Coupling in Molecules, Nanocrystals and Solids, J. Chem. Theory Comput. 12, 3523 (2016).
• [02] P.J. Linstrom and W.G. Mallard, Eds., NIST Chemistry WebBook, NIST Standard Reference Database Number 69, National Institute of Standards and Technology, Gaithersburg MD, 20899, http://webbook.nist.gov.